General

Testing the TURBOMOLE modules for correctness and speed is the first task once the coding is completed. It is subject to automatization and thus requires a structure which is as simple and flexible as possible. In the Perl-based test suite this is implemented by a Perl script TTEST which performs all the testing and benchmarking tasks and resides in the central scripts directory of the TURBOMOLE installation. The test examples are located in subdirectories of the TURBOTEST directory, grouped according to the modules modules to be tested and a rough short/long classification. The benchmark suite shows the same directory structure and is rooted in the TURBOBENCH directory.

The central idea of the Perl-based test suite is that only the specific information about an individual test example is included in its local directory along with the input and reference files. This information is stored in the criteria file CRIT which contains the program calls, test criteria, and specific reference timings. Running the test script creates a new test subdirectory, usually called like TESTDIR.i786-pc-linux-gnu, where the TURBOMOLE programs are run and the results are summarized in the protocol file TESTPROTOKOLL.